CID 24212667

853316-77-5

Structural Information

Molecular Formula
C18H17Cl2N3O
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=C(C=NC=C3Cl)Cl)C#N
InChI
InChI=1S/C18H17Cl2N3O/c1-9-10(6-21)15(16-11(19)7-22-8-12(16)20)17-13(23-9)4-18(2,3)5-14(17)24/h7-8,15,23H,4-5H2,1-3H3
InChIKey
QWMICVPDLUVPPU-UHFFFAOYSA-N
Compound name
4-(3,5-dichloropyridin-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.07486 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.08214 181.0
[M+Na]+ 384.06408 194.7
[M-H]- 360.06758 183.1
[M+NH4]+ 379.10868 194.0
[M+K]+ 400.03802 183.9
[M+H-H2O]+ 344.07212 167.9
[M+HCOO]- 406.07306 184.2
[M+CH3COO]- 420.08871 189.3
[M+Na-2H]- 382.04953 181.3
[M]+ 361.07431 176.8
[M]- 361.07541 176.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.